[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate

C16H20INO3 — CID 71823696

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1I)C1CCCCC1
InChIInChI=1S/C16H20INO3/c1-18(12-7-3-2-4-8-12)15(19)11-21-16(20)13-9-5-6-10-14(13)17/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeySQBDRWKYVSZFTM-UHFFFAOYSA-N
MW401.24 g/mol
LogP3.24
Rot. Bonds4

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate (PubChem CID 71823696) has the molecular formula C16H20INO3 and a molecular weight of 401.24 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate
PubChem CID71823696
Molecular FormulaC16H20INO3
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1I)C1CCCCC1
InChIInChI=1S/C16H20INO3/c1-18(12-7-3-2-4-8-12)15(19)11-21-16(20)13-9-5-6-10-14(13)17/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeySQBDRWKYVSZFTM-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 23931327
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42980409
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23768227
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-2-chlorobenzoate
CID 112580307
2-[2-[cyclohexyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43214278
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607063
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570623
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122871
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7468062
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2599059
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate
CID 41030535

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate (CID 71823696) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate is CN(C(=O)COC(=O)c1ccccc1I)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate?
The InChIKey is SQBDRWKYVSZFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO3/c1-18(12-7-3-2-4-8-12)15(19)11-21-16(20)13-9-5-6-10-14(13)17/h5-6,9-10,12H,2-4,7-8,11H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate has a molecular weight of 401.24 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 71823696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).